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PaTcAsO

Alexandria ALEX

Alex-ID: agm005202671 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaTcAsO
Alex-ID
agm005202671
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
129.45
ų
Cell a
4.0465
Å
Cell b
4.0465
Å
Cell c
7.9056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTcAsO
Pa
2.00 · 25.0%
Tc
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-1.8266
eV/atom
Corrected total energy
-73.5577
eV
Raw total energy
-72.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.9511
Total magnetisation
0.0161
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

PaAs2 Tc2As3 Pa4Tc7As6 PaO2

Computed at

2022-07-10 15:49:14.488124

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005202671).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005202671
data_agm005202671
_cell_length_a     4.04648
_cell_length_b     4.04648
_cell_length_c     7.90556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.44562
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.50000 0.00000 0.66148 1.00000
  Pa2 Pa 0.00000 0.50000 0.33852 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.81924 1.00000
  As2 As 0.50000 0.00000 0.18076 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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